4-[(7-amino-2,3-dihydro-1,4-benzodioxin-6-yl)amino]pyrrolidin-2-one

C12H15N3O3 — CID 114155126

IUPAC4-[(7-amino-2,3-dihydro-1,4-benzodioxin-6-yl)amino]pyrrolidin-2-one
SMILESNc1cc2c(cc1NC1CNC(=O)C1)OCCO2
InChIInChI=1S/C12H15N3O3/c13-8-4-10-11(18-2-1-17-10)5-9(8)15-7-3-12(16)14-6-7/h4-5,7,15H,1-3,6,13H2,(H,14,16)
InChIKeyKFXYHBFKCDEPMW-UHFFFAOYSA-N
MW249.27 g/mol
LogP0.34
Rot. Bonds2

About 4-[(7-amino-2,3-dihydro-1,4-benzodioxin-6-yl)amino]pyrrolidin-2-one

4-[(7-amino-2,3-dihydro-1,4-benzodioxin-6-yl)amino]pyrrolidin-2-one (PubChem CID 114155126) has the molecular formula C12H15N3O3 and a molecular weight of 249.27 g/mol. Its IUPAC name is 4-[(7-amino-2,3-dihydro-1,4-benzodioxin-6-yl)amino]pyrrolidin-2-one.

Molecular Properties

Compound Name4-[(7-amino-2,3-dihydro-1,4-benzodioxin-6-yl)amino]pyrrolidin-2-one
PubChem CID114155126
Molecular FormulaC12H15N3O3
Molecular Weight249.27 g/mol
Exact Mass249.11
IUPAC Name4-[(7-amino-2,3-dihydro-1,4-benzodioxin-6-yl)amino]pyrrolidin-2-one
SMILESNc1cc2c(cc1NC1CNC(=O)C1)OCCO2
InChIInChI=1S/C12H15N3O3/c13-8-4-10-11(18-2-1-17-10)5-9(8)15-7-3-12(16)14-6-7/h4-5,7,15H,1-3,6,13H2,(H,14,16)
InChIKeyKFXYHBFKCDEPMW-UHFFFAOYSA-N
XLogP0.34
TPSA85.61 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500249.27
LogP ≤ 50.34
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}

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Related Compounds

4-(2-amino-4,5-dimethoxyanilino)pyrrolidin-2-one
CID 114155142
4-(2-amino-5-chloro-4-fluoroanilino)pyrrolidin-2-one
CID 106183056
4-(2-amino-4-bromo-5-fluoroanilino)pyrrolidin-2-one
CID 106183031
4-(4-amino-2-bromo-5-methylanilino)pyrrolidin-2-one
CID 106183183
3-amino-4-[(5-oxopyrrolidin-3-yl)amino]benzonitrile
CID 106182837
4-(4-amino-2-chloroanilino)pyrrolidin-2-one
CID 106182668
4-(4-amino-2-methylanilino)pyrrolidin-2-one
CID 106183059
4-(4-amino-2-fluoro-5-methoxyanilino)pyrrolidin-2-one
CID 106183235
ethyl 3-amino-4-[(5-oxopyrrolidin-3-yl)amino]benzoate
CID 114156991
6-N-(methylsulfamoyl)-2,3-dihydro-1,4-benzodioxine-6,7-diamine
CID 114804542
5-amino-2-methyl-3-[(5-oxopyrrolidin-3-yl)amino]benzenesulfonamide
CID 106183083
4-[(8-aminoquinolin-4-yl)amino]pyrrolidin-2-one
CID 106182802

Frequently Asked Questions

What is the IUPAC name of 4-[(7-amino-2,3-dihydro-1,4-benzodioxin-6-yl)amino]pyrrolidin-2-one?
The IUPAC name of 4-[(7-amino-2,3-dihydro-1,4-benzodioxin-6-yl)amino]pyrrolidin-2-one (CID 114155126) is 4-[(7-amino-2,3-dihydro-1,4-benzodioxin-6-yl)amino]pyrrolidin-2-one.
What is the SMILES notation for 4-[(7-amino-2,3-dihydro-1,4-benzodioxin-6-yl)amino]pyrrolidin-2-one?
The canonical SMILES for 4-[(7-amino-2,3-dihydro-1,4-benzodioxin-6-yl)amino]pyrrolidin-2-one is Nc1cc2c(cc1NC1CNC(=O)C1)OCCO2.
What is the InChIKey of 4-[(7-amino-2,3-dihydro-1,4-benzodioxin-6-yl)amino]pyrrolidin-2-one?
The InChIKey is KFXYHBFKCDEPMW-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15N3O3/c13-8-4-10-11(18-2-1-17-10)5-9(8)15-7-3-12(16)14-6-7/h4-5,7,15H,1-3,6,13H2,(H,14,16).
What are the key properties of 4-[(7-amino-2,3-dihydro-1,4-benzodioxin-6-yl)amino]pyrrolidin-2-one?
4-[(7-amino-2,3-dihydro-1,4-benzodioxin-6-yl)amino]pyrrolidin-2-one has a molecular weight of 249.27 g/mol, XLogP of 0.34, 2 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(7-amino-2,3-dihydro-1,4-benzodioxin-6-yl)amino]pyrrolidin-2-one is sourced from PubChem (CID 114155126), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).